5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione

C20H21FN4O3 — CID 72911878

IUPAC5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H21FN4O3/c21-13-3-1-11(2-4-13)15-10-25(16-12-5-7-24(8-6-12)17(15)16)19(27)14-9-22-20(28)23-18(14)26/h1-4,9,12,15-17H,5-8,10H2,(H2,22,23,26,28)/t15-,16+,17+/m0/s1
InChIKeyBPUXHSDWEACGHN-GVDBMIGSSA-N
MW384.41 g/mol
LogP0.90
Rot. Bonds2

About 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione

5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 72911878) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID72911878
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H21FN4O3/c21-13-3-1-11(2-4-13)15-10-25(16-12-5-7-24(8-6-12)17(15)16)19(27)14-9-22-20(28)23-18(14)26/h1-4,9,12,15-17H,5-8,10H2,(H2,22,23,26,28)/t15-,16+,17+/m0/s1
InChIKeyBPUXHSDWEACGHN-GVDBMIGSSA-N
XLogP0.90
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72892513
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133139255
1,3-benzodioxol-5-yl-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133111092
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 56889450
6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 72887757
1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
CID 133117810
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
1-[2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]azepan-2-one
CID 72903568
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124247

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione (CID 72911878) is 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BPUXHSDWEACGHN-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-13-3-1-11(2-4-13)15-10-25(16-12-5-7-24(8-6-12)17(15)16)19(27)14-9-22-20(28)23-18(14)26/h1-4,9,12,15-17H,5-8,10H2,(H2,22,23,26,28)/t15-,16+,17+/m0/s1.
What are the key properties of 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione?
5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 384.41 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72911878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).